Focused On-demand Library for Histone deacetylase 7

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Several key aspects differentiate our library:


  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.

  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.

  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.

  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

PARTNER
Receptor.AI
 
UPACC
Q8WUI4

UPID:
HDAC7_HUMAN

ALTERNATIVE NAMES:
Histone deacetylase 7A

ALTERNATIVE UPACC:
Q8WUI4; B3KY08; B4DWI0; B4E0Q5; Q6P1W9; Q6W9G7; Q7Z4K2; Q7Z5I1; Q96K01; Q9BR73; Q9H7L0; Q9NW41; Q9NWA9; Q9NYK9; Q9UFU7

BACKGROUND:
Histone deacetylase 7, with alternative name Histone deacetylase 7A, is integral to epigenetic repression through histone deacetylation, affecting transcriptional regulation, cell cycle, and development. It represses transcription of myocyte enhancer factors during muscle maturation and is implicated in Epstein-Barr virus latency and the regulation of the inflammatory response via microRNA repression.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Histone deacetylase 7 offers a promising avenue for drug discovery. Its critical role in regulating gene expression and involvement in disease mechanisms such as cancer and viral latency positions it as a valuable target for developing novel therapeutic agents aimed at modulating its activity.

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